{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-methylphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 516839
• 分子式: C18H23N3S
• 平均质量: 313.46032
• 单一同位素质量: 313.16126875
• SMILES: c1(ncc(CN(Cc2c(C)cccc2)CC=C)cn1)SCC
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C18H23N3S/c1-4-10-21(14-17-9-7-6-8-15(17)3)13-16-11-19-18(20-12-16)22-5-2/h4,6-9,11-12H,1,5,10,13-14H2,2-3H3
• InChIKey: IFJMBMSWIONLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-methylphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-methylphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-(2-methylbenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.587066
• LogD (pH = 7.4): 4.1989436
• Log P: 4.52031
• 摩尔折射率: 97.5842 cm^3
• 极化性: 37.18498 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.1
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 8